2-[(1S,5R)-6-[(1-ethyl-1H-indol-6-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 650815
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)Cc1cc2n(ccc2cc1)CC
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C22H32N4O/c1-4-25-10-9-19-7-5-17(11-21(19)25)13-26-14-18-6-8-20(26)15-24(12-18)16-22(27)23(2)3/h5,7,9-11,18,20H,4,6,8,12-16H2,1-3H3/t18-,20+/m0/s1
• InChIKey: LRKFYTWGQZTSQU-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[(1-ethyl-1H-indol-6-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[(1-ethylindol-6-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[(1-ethyl-1H-indol-6-yl)methyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1091834
• LogD (pH = 7.4): 0.5836427
• Log P: 2.129487
• 摩尔折射率: 110.9042 cm^3
• 极化性: 44.072544 Å^3
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.84
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 5